About 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide
5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide (PubChem CID 143234759) has the molecular formula C32H37N5O4
and a molecular weight of 555.68 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide.
Molecular Properties
| Compound Name | 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide |
|---|
| PubChem CID | 143234759 |
|---|
| Molecular Formula | C32H37N5O4 |
|---|
| Molecular Weight | 555.68 g/mol |
|---|
| Exact Mass | 555.28 |
|---|
| IUPAC Name | 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide |
|---|
| SMILES | COc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cc1C(=O)NC=O |
|---|
| InChI | InChI=1S/C32H37N5O4/c1-32(2,3)23-10-8-22(9-11-23)30-34-26-6-5-7-27(29(26)35-30)37-16-14-36(15-17-37)18-19-41-24-12-13-28(40-4)25(20-24)31(39)33-21-38/h5-13,20-21H,14-19H2,1-4H3,(H,34,35)(H,33,38,39) |
|---|
| InChIKey | JDGVIQMFHAQQFS-UHFFFAOYSA-N |
|---|
| XLogP | 4.62 |
|---|
| TPSA | 99.79 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide?
The IUPAC name of 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide (CID 143234759) is 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide.
What is the SMILES notation for 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide?
The canonical SMILES for 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide is COc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cc1C(=O)NC=O.
What is the InChIKey of 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide?
The InChIKey is JDGVIQMFHAQQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-32(2,3)23-10-8-22(9-11-23)30-34-26-6-5-7-27(29(26)35-30)37-16-14-36(15-17-37)18-19-41-24-12-13-28(40-4)25(20-24)31(39)33-21-38/h5-13,20-21H,14-19H2,1-4H3,(H,34,35)(H,33,38,39).
What are the key properties of 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide?
5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide has a molecular weight of 555.68 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]-N-formyl-2-methoxybenzamide is sourced from PubChem (CID 143234759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).